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DOI: 10.1039/A901669D (Paper) Reference Section for: Phys. Chem. Chem. Phys., 1999, 1, 2657-2665

Comparative trajectory surface hopping study for the Li+Li2(X1Σg+), Na+Li2(X1Σg+) and Li+Na2(X1Σg+) dissociation reactions

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J M. C. Marques, A I. Voronin and A J. C. Varandas

Abstract

Trajectory surface hopping calculations are presented for the Li+Li2 (X1Σg+), Na+Li2 (X1Σg+) and Li+Na2 (X1Σg+) dissociation reactions using realistic potential energy surfaces for the lowest doublet states of Li3, NaLi2, and LiNa2. The calculations were carried out over the range of translational energies Etr=11.5–80.0 kcal mol-1 and vibrational quantum numbers v=0, 10, and 20 for Li2 (X1Σg+) and Na2 (X1Σg+). A comparison with previous results for Li+Li2 (X1Σg+) (J. Phys. Chem. A, 1998, 102, 6057) is presented. The behavior of the calculated dissociative cross sections as a function of translational energy shows the importance of nonadiabatic effects for the whole range of energies in the three systems.

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